ACCESSION: MSBNK-NAIST-KNA00009
RECORD_TITLE: L-Serine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.16, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] L-Serine (exact mass = 105.04259) and D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: L-Serine
CH$NAME: L-2-Amino-3-hydroxypropionic acid
CH$NAME: L-3-Hydroxy-alanine
CH$NAME: Serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO3
CH$EXACT_MASS: 105.04259
CH$SMILES: OC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
CH$LINK: CAS
56-45-1
CH$LINK: CHEBI
17115
CH$LINK: KEGG
C00065
CH$LINK: KNAPSACK
C00001393
CH$LINK: NIKKAJI
J1.195I
CH$LINK: PUBCHEM 3365
CH$LINK: INCHIKEY
MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID60883230
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.612950 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070389
PK$SPLASH: splash10-0zfr-0900000000-eb35f17a9604e3506d78
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
100.111848 29560.736328 1
103.763322 36588.093750 1
103.967061 53972.238281 1
104.014934 78076.445313 2
104.017338 22846.011719 1
104.035976 56919.621094 1
104.051812 202490.453125 5
104.057827 25024.812500 1
104.060233 30081.132813 1
104.061236 38673.550781 1
104.062439 28805.880859 1
104.063040 31634.355469 1
104.063642 42825.035156 1
104.064243 56277.988281 1
104.064845 37288.265625 1
104.065446 133428.984375 3
104.067251 232760.640625 5
104.068855 485528.593750 11
104.070460 44017676.000000 999
104.071663 436398.062500 10
104.072064 469008.781250 11
104.072665 188194.796875 4
104.073869 237065.593750 5
104.075072 123260.179688 3
104.076275 88823.726563 2
104.077077 55668.328125 1
104.077880 24909.142578 1
104.078682 56375.117188 1
104.079484 51912.570313 1
104.080286 35388.492188 1
104.082292 29844.068359 1
104.083897 24330.175781 1
104.084699 24688.535156 1
104.085902 25006.001953 1
104.087507 23290.730469 1
104.088911 204065.281250 5
104.104960 53175.566406 1
104.125829 85248.093750 2
104.173811 54993.667969 1
104.181243 23785.210938 1
104.378963 34808.523438 1
105.073707 1603474.375000 36
105.733298 32182.675781 1
105.942870 40623.007813 1
105.992320 67021.179688 2
106.013759 42525.515625 1
106.030255 165240.593750 4
106.038917 23669.031250 1
106.039949 37168.007813 1
106.040361 35995.707031 1
106.041186 33092.906250 1
106.042424 38179.648438 1
106.043043 45060.429688 1
106.044074 95470.289063 2
106.045930 202326.312500 5
106.046549 151288.984375 3
106.047580 381641.875000 9
106.049231 35395224.000000 803
106.050675 370407.250000 8
106.051087 385646.875000 9
106.051706 154850.218750 4
106.052531 199146.203125 5
106.054182 99231.242188 2
106.055419 59723.250000 1
106.056245 40705.726563 1
106.057689 40221.218750 1
106.058927 39751.992188 1
106.059545 28735.927734 1
106.068211 156023.453125 4
106.073576 44311.070313 1
106.084720 44015.644531 1
106.106393 63415.308594 1
106.155751 49280.222656 1
106.366789 25823.392578 1
107.052629 732809.250000 17
108.053361 68656.203125 2
112.050158 1184783.125000 27
149.022561 23769.681641 1
158.095628 26130.582031 1
171.148702 640382.125000 15
172.152025 25184.779297 1
174.127150 122353.390625 3
179.063200 36164.265625 1
187.125577 67782.132813 2
199.179842 51305.937500 1
207.133224 1441297.875000 33
208.136321 39037.859375 1
211.091786 437916.625000 10
215.113067 458816.593750 10
223.062608 122579.835938 3
223.092816 49429.574219 1
265.010195 29059.060547 1
266.196543 23656.656250 1
274.211560 284663.125000 6
274.214991 27082.228516 1
298.185173 31048.781250 1
302.241881 30852.898438 1
338.214449 22772.269531 1
340.091416 57136.644531 1
354.079985 69868.226563 2
360.050438 147422.359375 3
368.071830 23760.396484 1
369.044770 69982.218750 2
370.052496 423364.843750 10
371.056255 22741.003906 1
380.262808 68366.421875 2
391.282894 872013.750000 20
392.286254 129709.429688 3
445.133305 252857.203125 6
474.087768 88550.609375 2
480.329506 23354.572266 1
494.347027 1533971.375000 35
495.349218 303457.000000 7
496.325219 251944.218750 6
496.352371 40486.968750 1
497.327150 69907.156250 2
655.219434 37532.945313 1
684.171711 26373.824219 1
841.346748 90672.437500 2
842.347916 33872.207031 1
//
